ethyl 1-(4-aminophenyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 74051
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: n1(c2ccc(cc2)N)c(cc(c1C)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)c1ccc(cc1)N)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-3-24-20(23)18-13-19(15-7-5-4-6-8-15)22(14(18)2)17-11-9-16(21)10-12-17/h4-13H,3,21H2,1-2H3
• InChIKey: YVPACEHKDFRAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-aminophenyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 1-(4-aminophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
• Synonyms: Ethyl 1-(4-aminophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD01567242
• PubChem SID: 162038970
• PubChem CID: 2736363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6030211
• LogD (pH = 7.4): 3.7299166
• Log P: 3.7318
• Molar Refractivity: 107.4481 cm^3
• Polarizability: 38.482918 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-161°C